4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide

C22H28N4O4 — CID 121063356

IUPAC4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
SMILESCOc1ccc(NC(=O)NCCNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)20(28)25-16-7-5-15(6-8-16)19(27)23-13-14-24-21(29)26-17-9-11-18(30-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyHEZLEFLRRQEAQB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.23
Rot. Bonds7

About 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide

4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide (PubChem CID 121063356) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
PubChem CID121063356
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
SMILESCOc1ccc(NC(=O)NCCNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)20(28)25-16-7-5-15(6-8-16)19(27)23-13-14-24-21(29)26-17-9-11-18(30-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyHEZLEFLRRQEAQB-UHFFFAOYSA-N
XLogP3.23
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121063367
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
4-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)benzamide
CID 17218245
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
N-[2-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]ethyl]-4-methoxybenzamide
CID 55818884
4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide
CID 121063359
4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
CID 121063372
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
N-[2-[(3-acetylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 47049634
4-[(4-methoxybenzoyl)amino]-N-[2-(propanoylamino)ethyl]benzamide
CID 121062271
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121062502
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide (CID 121063356) is 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide is COc1ccc(NC(=O)NCCNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide?
The InChIKey is HEZLEFLRRQEAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)20(28)25-16-7-5-15(6-8-16)19(27)23-13-14-24-21(29)26-17-9-11-18(30-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide?
4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 121063356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).